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ChemSpider 2D Image | 2-Aminoisobutyric Acid | C4H9NO2

2-Aminoisobutyric Acid

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID5891

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(α-methyl)alanine
?-Aminoisobutyric Acid
1E7ZW41IQU
200-544-0 [EINECS]
2-amino-2-methylpropanoic acid
2-Amino-2-MethylpropionicAcid
2-Aminoisobutyric Acid [Wiki]
2-Aminoisobutyricacid
2-Ammonio-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Ammonio-2-methylpropanoate [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:27971 [DBID]
MFCD00008049 [DBID]
08280_FLUKA [DBID]
850993_ALDRICH [DBID]
A0685_SIGMA [DBID]
AI3-15082 [DBID]
BRN 0506496 [DBID]
C03665 [DBID]
CB 1637 [DBID]
CCRIS 4693 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 204.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.6±6.0 kJ/mol
Flash Point: 77.4±22.6 °C
Index of Refraction: 1.464
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 92.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-009  (Modified Grain method)
    MP  (exp database):  335 deg C
    Subcooled liquid VP: 1.69E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.429e+005
       log Kow used: -2.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.81e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1942e+005 mg/L
    Wat Sol (Exper. database match) =  181000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.880E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7410
   Biowin2 (Non-Linear Model)     :   0.8284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1482  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6882
   Biowin6 (MITI Non-Linear Model):   0.6977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7068
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 4.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  8.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8546 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.057
      Log Koc:  0.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.003E+005  hours   (1.251E+004 days)
    Half-Life from Model Lake : 3.276E+006  hours   (1.365E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0746          11.7         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 560 hr

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